2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 506362
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N(C(=O)COCCCC)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: CCCCOCC(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N2O2S/c1-3-4-11-22-14-18(21)20(12-16-7-9-19-10-8-16)13-17-6-5-15(2)23-17/h5-10H,3-4,11-14H2,1-2H3
• InChIKey: TYKCTLGUXYZQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-butoxy-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.728178
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2472575
• LogD (pH = 7.4): 3.3552377
• Log P: 3.3568573
• Molar Refractivity: 93.6008 cm^3
• Polarizability: 36.064816 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -2.86
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9